============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 13 0.840 9.159 5.328 0.519 -99.200 -91.000 PHE 24 1.000 1.660 -0.641 -5.670 -99.200 -91.000 TRP 25 1.040 -4.273 -2.633 -0.298 -99.200 -91.000 TRP6 25 1.020 -6.137 -1.132 -0.173 -99.200 -91.000 HIS 26 0.900 1.675 2.491 4.130 -99.200 -91.000 PHE 30 1.000 -4.564 -8.180 2.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zfoA14 MET 1 H -0.07 0.00 0.08 -0.55 8.47 7.93 1zfoA14 MET 1 HA -0.07 -0.03 0.16 -0.75 4.52 3.82 1zfoA14 MET 1 HB2 -0.05 0.01 0.08 -0.04 2.15 2.15 1zfoA14 MET 1 HB3 -0.05 -0.02 0.06 -0.04 2.03 1.98 1zfoA14 MET 1 HG2 -0.07 0.00 0.04 -0.04 2.63 2.57 1zfoA14 MET 1 HG3 -0.04 -0.01 0.04 -0.04 2.56 2.51 1zfoA14 MET 1 HE3 -0.04 -0.00 -0.01 -0.04 2.10 2.01 1zfoA14 ASN 2 H -0.13 0.02 0.09 -0.55 8.53 7.97 1zfoA14 ASN 2 HA -0.20 0.08 0.08 -0.75 4.76 3.96 1zfoA14 ASN 2 HB2 -0.21 -0.10 0.15 -0.04 2.88 2.68 1zfoA14 ASN 2 HB3 -0.29 0.24 0.16 -0.04 2.79 2.86 1zfoA14 ASN 2 HD21 -0.19 -0.05 0.08 -0.04 7.03 6.83 1zfoA14 ASN 2 HD22 -0.20 -0.02 0.04 -0.04 7.74 7.52 1zfoA14 PRO 3 HA -0.21 0.13 0.67 -0.51 4.44 4.52 1zfoA14 PRO 3 HB2 -0.57 0.05 -0.01 -0.04 2.28 1.71 1zfoA14 PRO 3 HB3 -0.53 0.06 0.12 -0.04 2.02 1.62 1zfoA14 PRO 3 HG2 -0.76 -0.09 -0.11 -0.04 2.03 1.03 1zfoA14 PRO 3 HG3 -1.69 0.06 -0.02 -0.04 2.03 0.34 1zfoA14 PRO 3 HD2 -0.39 0.08 0.16 -0.04 3.68 3.50 1zfoA14 PRO 3 HD3 -0.39 0.19 0.13 -0.04 3.65 3.53 1zfoA14 ASN 4 H -0.16 0.22 0.13 -0.55 8.53 8.17 1zfoA14 ASN 4 HA -0.12 0.00 0.73 -0.75 4.76 4.62 1zfoA14 ASN 4 HB2 -0.08 -0.00 -0.16 -0.04 2.88 2.60 1zfoA14 ASN 4 HB3 -0.04 0.14 -0.19 -0.04 2.79 2.65 1zfoA14 ASN 4 HD21 -0.09 -0.01 -0.29 -0.04 7.03 6.59 1zfoA14 ASN 4 HD22 -0.06 0.01 -0.16 -0.04 7.74 7.49 1zfoA14 CYS 5 H -0.08 0.79 0.15 -0.55 8.50 8.81 1zfoA14 CYS 5 HA -0.17 0.12 0.48 -0.75 4.58 4.25 1zfoA14 CYS 5 HB2 -0.39 0.13 0.08 -0.04 2.97 2.75 1zfoA14 CYS 5 HB3 0.10 -0.08 0.27 -0.04 2.97 3.23 1zfoA14 ALA 6 H -0.54 0.58 0.32 -0.55 8.40 8.21 1zfoA14 ALA 6 HA -0.13 0.12 0.50 -0.75 4.34 4.08 1zfoA14 ALA 6 HB3 -0.81 0.01 0.12 -0.04 1.41 0.69 1zfoA14 ARG 7 H 0.26 -0.16 -0.40 -0.55 8.46 7.62 1zfoA14 ARG 7 HA 0.32 0.23 0.72 -0.75 4.34 4.85 1zfoA14 ARG 7 HB2 0.46 0.08 0.05 -0.04 1.90 2.45 1zfoA14 ARG 7 HB3 0.42 -0.20 0.16 -0.04 1.80 2.14 1zfoA14 ARG 7 HG2 0.11 0.10 0.03 -0.04 1.67 1.87 1zfoA14 ARG 7 HG3 0.15 -0.05 -0.28 -0.04 1.67 1.46 1zfoA14 ARG 7 HD2 0.12 0.02 0.06 -0.04 3.22 3.38 1zfoA14 ARG 7 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 1zfoA14 CYS 8 H 0.20 -0.08 0.06 -0.55 8.50 8.13 1zfoA14 CYS 8 HA 0.10 0.21 0.42 -0.75 4.58 4.56 1zfoA14 CYS 8 HB2 0.10 0.08 -0.06 -0.04 2.97 3.06 1zfoA14 CYS 8 HB3 0.16 0.03 0.02 -0.04 2.97 3.14 1zfoA14 GLY 9 H 0.11 -0.04 0.10 -0.55 8.43 8.06 1zfoA14 GLY 9 HA2 0.04 0.07 0.19 -0.51 4.01 3.81 1zfoA14 GLY 9 HA3 0.05 0.20 0.76 -0.51 4.01 4.52 1zfoA14 LYS 10 H 0.15 -0.08 0.11 -0.55 8.42 8.04 1zfoA14 LYS 10 HA 0.08 0.22 0.93 -0.75 4.32 4.79 1zfoA14 LYS 10 HB2 0.25 -0.08 0.07 -0.04 1.87 2.06 1zfoA14 LYS 10 HB3 0.14 0.06 0.07 -0.04 1.79 2.02 1zfoA14 LYS 10 HG2 0.07 -0.03 -0.50 -0.04 1.46 0.96 1zfoA14 LYS 10 HG3 0.05 -0.01 -0.11 -0.04 1.46 1.36 1zfoA14 LYS 10 HD2 0.03 0.01 -0.06 -0.04 1.69 1.62 1zfoA14 LYS 10 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 1zfoA14 LYS 10 HE2 0.03 0.03 -0.09 -0.04 2.99 2.93 1zfoA14 LYS 10 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1zfoA14 ILE 11 H 0.09 0.13 0.17 -0.55 8.25 8.08 1zfoA14 ILE 11 HA -0.04 0.09 0.53 -0.75 4.18 4.01 1zfoA14 ILE 11 HB 0.01 -0.03 0.15 -0.04 1.89 1.98 1zfoA14 ILE 11 HG12 -0.20 0.18 0.12 -0.04 1.49 1.55 1zfoA14 ILE 11 HG13 -0.10 0.03 -0.02 -0.04 1.21 1.08 1zfoA14 ILE 11 HG23 0.06 0.00 -0.15 -0.04 0.93 0.81 1zfoA14 ILE 11 HD13 -0.12 -0.02 0.02 -0.04 0.88 0.71 1zfoA14 VAL 12 H -0.15 0.73 0.30 -0.55 8.24 8.57 1zfoA14 VAL 12 HA 0.12 0.09 0.75 -0.75 4.13 4.34 1zfoA14 VAL 12 HB -0.26 0.05 -0.37 -0.04 2.12 1.50 1zfoA14 VAL 12 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.74 1zfoA14 VAL 12 HG23 -0.36 -0.01 -0.49 -0.04 0.95 0.04 1zfoA14 TYR 13 H 0.18 0.12 0.18 -0.55 8.29 8.22 1zfoA14 TYR 13 HA -0.06 0.26 0.77 -0.75 4.56 4.77 1zfoA14 TYR 13 HB2 0.03 -0.07 0.05 -0.04 3.06 3.02 1zfoA14 TYR 13 HB3 0.01 -0.05 0.04 -0.04 2.98 2.93 1zfoA14 TYR 13 HD2 0.02 -0.04 -0.18 -0.04 7.15 6.91 1zfoA14 TYR 13 HE2 0.01 0.01 -0.08 -0.04 6.85 6.75 1zfoA14 PRO 14 HA 0.07 0.13 0.35 -0.51 4.44 4.48 1zfoA14 PRO 14 HB2 0.05 0.07 0.04 -0.04 2.28 2.41 1zfoA14 PRO 14 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 1zfoA14 PRO 14 HG2 0.08 0.02 0.06 -0.04 2.03 2.16 1zfoA14 PRO 14 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 1zfoA14 PRO 14 HD2 0.17 0.09 0.24 -0.04 3.68 4.14 1zfoA14 PRO 14 HD3 -0.03 0.19 0.19 -0.04 3.65 3.97 1zfoA14 THR 15 H 0.13 0.02 -0.32 -0.55 8.28 7.57 1zfoA14 THR 15 HA 0.06 0.20 0.66 -0.75 4.39 4.56 1zfoA14 THR 15 HB 0.03 -0.05 0.03 -0.04 4.32 4.29 1zfoA14 THR 15 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1zfoA14 GLU 16 H 0.13 0.18 -0.12 -0.55 8.60 8.25 1zfoA14 GLU 16 HA 0.11 0.23 0.72 -0.75 4.29 4.59 1zfoA14 GLU 16 HB2 0.11 0.05 -0.02 -0.04 2.09 2.19 1zfoA14 GLU 16 HB3 0.12 -0.07 -0.00 -0.04 1.99 2.00 1zfoA14 GLU 16 HG2 0.26 -0.06 -0.06 -0.04 2.34 2.44 1zfoA14 GLU 16 HG3 0.29 -0.02 0.05 -0.04 2.34 2.62 1zfoA14 LYS 17 H 0.14 0.29 0.15 -0.55 8.42 8.44 1zfoA14 LYS 17 HA 0.22 -0.06 0.45 -0.75 4.32 4.18 1zfoA14 LYS 17 HB2 0.40 0.16 -0.02 -0.04 1.87 2.36 1zfoA14 LYS 17 HB3 0.24 -0.07 0.04 -0.04 1.79 1.96 1zfoA14 LYS 17 HG2 0.13 -0.07 0.04 -0.04 1.46 1.52 1zfoA14 LYS 17 HG3 0.14 0.01 -0.06 -0.04 1.46 1.51 1zfoA14 LYS 17 HD2 0.23 -0.06 -0.02 -0.04 1.69 1.80 1zfoA14 LYS 17 HD3 0.12 0.10 0.05 -0.04 1.68 1.91 1zfoA14 LYS 17 HE2 0.11 -0.01 -0.08 -0.04 2.99 2.96 1zfoA14 LYS 17 HE3 0.18 0.07 -0.12 -0.04 2.99 3.08 1zfoA14 VAL 18 H 0.21 0.35 0.31 -0.55 8.24 8.56 1zfoA14 VAL 18 HA 0.18 0.14 0.69 -0.75 4.13 4.38 1zfoA14 VAL 18 HB 0.35 -0.16 -0.01 -0.04 2.12 2.26 1zfoA14 VAL 18 HG13 0.38 -0.01 -0.14 -0.04 0.97 1.16 1zfoA14 VAL 18 HG23 0.27 0.03 -0.30 -0.04 0.95 0.92 1zfoA14 ASN 19 H 0.16 0.20 0.11 -0.55 8.53 8.46 1zfoA14 ASN 19 HA -0.08 0.17 0.63 -0.75 4.76 4.72 1zfoA14 ASN 19 HB2 0.01 0.05 -0.10 -0.04 2.88 2.80 1zfoA14 ASN 19 HB3 0.04 -0.03 0.07 -0.04 2.79 2.83 1zfoA14 ASN 19 HD21 0.01 -0.05 -0.30 -0.04 7.03 6.64 1zfoA14 ASN 19 HD22 -0.04 0.03 -0.07 -0.04 7.74 7.62 1zfoA14 CYS 20 H -0.03 0.32 0.05 -0.55 8.50 8.30 1zfoA14 CYS 20 HA 0.08 0.17 0.59 -0.75 4.58 4.66 1zfoA14 CYS 20 HB2 0.44 0.05 -0.08 -0.04 2.97 3.33 1zfoA14 CYS 20 HB3 0.08 -0.17 0.15 -0.04 2.97 3.00 1zfoA14 LEU 21 H 0.06 0.12 0.10 -0.55 8.37 8.11 1zfoA14 LEU 21 HA 0.02 0.08 0.33 -0.75 4.35 4.02 1zfoA14 LEU 21 HB2 0.10 -0.11 0.17 -0.04 1.64 1.75 1zfoA14 LEU 21 HB3 0.03 0.07 0.04 -0.04 1.64 1.75 1zfoA14 LEU 21 HG 0.02 0.05 0.06 -0.04 1.64 1.73 1zfoA14 LEU 21 HD13 -0.00 0.00 0.08 -0.04 0.93 0.97 1zfoA14 LEU 21 HD23 0.04 0.01 0.03 -0.04 0.89 0.93 1zfoA14 ASP 22 H 0.01 -0.02 0.04 -0.55 8.40 7.87 1zfoA14 ASP 22 HA -0.06 0.24 0.85 -0.75 4.63 4.90 1zfoA14 ASP 22 HB2 -0.04 0.03 0.09 -0.04 2.71 2.76 1zfoA14 ASP 22 HB3 -0.02 -0.02 -0.16 -0.04 2.70 2.46 1zfoA14 LYS 23 H -0.15 0.01 -0.01 -0.55 8.42 7.71 1zfoA14 LYS 23 HA -0.30 0.24 0.76 -0.75 4.32 4.26 1zfoA14 LYS 23 HB2 -0.26 -0.06 0.19 -0.04 1.87 1.69 1zfoA14 LYS 23 HB3 -0.17 0.13 -0.18 -0.04 1.79 1.54 1zfoA14 LYS 23 HG2 -0.22 -0.17 -0.07 -0.04 1.46 0.97 1zfoA14 LYS 23 HG3 -0.91 0.07 -0.08 -0.04 1.46 0.50 1zfoA14 LYS 23 HD2 -0.28 0.04 0.00 -0.04 1.69 1.42 1zfoA14 LYS 23 HD3 -0.13 0.03 -0.07 -0.04 1.68 1.47 1zfoA14 LYS 23 HE2 0.05 -0.09 -0.04 -0.04 2.99 2.87 1zfoA14 LYS 23 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.92 1zfoA14 PHE 24 H -0.32 0.18 0.18 -0.55 8.34 7.83 1zfoA14 PHE 24 HA -0.27 0.22 0.56 -0.75 4.62 4.38 1zfoA14 PHE 24 HB2 -0.29 0.13 0.06 -0.04 3.15 3.01 1zfoA14 PHE 24 HB3 -0.22 -0.04 -0.14 -0.04 3.06 2.62 1zfoA14 PHE 24 HD2 -0.12 -0.03 0.01 -0.04 7.28 7.10 1zfoA14 PHE 24 HE2 -0.05 0.03 -0.04 -0.04 7.38 7.28 1zfoA14 PHE 24 HZ -0.04 0.02 -0.05 -0.04 7.32 7.20 1zfoA14 TRP 25 H 0.08 0.34 0.20 -0.55 7.97 8.04 1zfoA14 TRP 25 HA -0.03 -0.06 0.70 -0.75 4.62 4.47 1zfoA14 TRP 25 HB2 0.02 0.05 -0.20 -0.04 3.23 3.06 1zfoA14 TRP 25 HB3 0.01 0.07 -0.19 -0.04 3.23 3.09 1zfoA14 TRP 25 HD1 -0.14 0.01 -0.26 -0.04 7.22 6.79 1zfoA14 TRP 25 HE1 -0.21 -0.08 -0.16 -0.04 10.20 9.70 1zfoA14 TRP 25 HE3 -0.02 -0.11 0.05 -0.04 7.59 7.48 1zfoA14 TRP 25 HZ2 -0.10 -0.05 -0.07 -0.04 7.44 7.18 1zfoA14 TRP 25 HZ3 -0.02 0.11 -0.42 -0.04 7.13 6.76 1zfoA14 TRP 25 HH2 -0.05 0.06 -0.07 -0.04 7.19 7.09 1zfoA14 HIS 26 H 0.20 0.08 0.12 -0.55 8.41 8.26 1zfoA14 HIS 26 HA 0.17 0.21 0.73 -0.75 4.63 4.99 1zfoA14 HIS 26 HB2 0.15 -0.05 0.01 -0.04 3.26 3.33 1zfoA14 HIS 26 HB3 0.11 -0.02 0.04 -0.04 3.20 3.29 1zfoA14 HIS 26 HD2 0.10 -0.01 0.04 -0.04 6.97 7.05 1zfoA14 HIS 26 HE1 0.07 0.01 -0.09 -0.04 7.75 7.69 1zfoA14 LYS 27 H 0.24 0.26 0.15 -0.55 8.42 8.52 1zfoA14 LYS 27 HA 0.18 0.12 0.38 -0.75 4.32 4.25 1zfoA14 LYS 27 HB2 0.13 0.14 0.19 -0.04 1.87 2.30 1zfoA14 LYS 27 HB3 0.11 -0.09 0.15 -0.04 1.79 1.92 1zfoA14 LYS 27 HG2 0.07 0.00 -0.08 -0.04 1.46 1.41 1zfoA14 LYS 27 HG3 0.08 0.04 0.07 -0.04 1.46 1.61 1zfoA14 LYS 27 HD2 0.06 0.05 0.04 -0.04 1.69 1.80 1zfoA14 LYS 27 HD3 0.05 -0.04 0.01 -0.04 1.68 1.67 1zfoA14 LYS 27 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1zfoA14 LYS 27 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1zfoA14 ALA 28 H 0.16 0.07 -0.13 -0.55 8.40 7.95 1zfoA14 ALA 28 HA 0.08 0.15 0.38 -0.75 4.34 4.20 1zfoA14 ALA 28 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 1zfoA14 CYS 29 H 0.24 0.32 -0.61 -0.55 8.50 7.90 1zfoA14 CYS 29 HA 0.12 0.23 0.65 -0.75 4.58 4.82 1zfoA14 CYS 29 HB2 0.36 -0.24 0.15 -0.04 2.97 3.19 1zfoA14 CYS 29 HB3 0.31 -0.05 0.19 -0.04 2.97 3.39 1zfoA14 PHE 30 H 0.21 0.25 -0.31 -0.55 8.34 7.94 1zfoA14 PHE 30 HA -0.35 0.00 0.15 -0.75 4.62 3.67 1zfoA14 PHE 30 HB2 -0.02 0.09 0.08 -0.04 3.15 3.26 1zfoA14 PHE 30 HB3 -0.08 0.04 0.03 -0.04 3.06 3.01 1zfoA14 PHE 30 HD2 -0.08 -0.00 -0.00 -0.04 7.28 7.16 1zfoA14 PHE 30 HE2 -0.06 0.04 0.02 -0.04 7.38 7.34 1zfoA14 PHE 30 HZ -0.05 -0.01 0.03 -0.04 7.32 7.24